2-cyclopropyl-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 842529
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(N2CC3(CN(C(=O)CC3)C3CC3)CCC2)c(c(ncn1)C)C
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H26N4O/c1-13-14(2)19-12-20-17(13)21-9-3-7-18(10-21)8-6-16(23)22(11-18)15-4-5-15/h12,15H,3-11H2,1-2H3
• InChIKey: SOCPLYOBOJJCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(5,6-dimethyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4308188
• LogD (pH = 7.4): 1.8921839
• Log P: 1.9030437
• 摩尔折射率: 91.3164 cm^3
• 极化性: 34.327232 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2